Preconditioners and Electron Density Optimization in Orbital-Free Density Functional Theory

作     者：Linda Hung Chen Huang Emily A.Carter 

作者机构：Program in Applied and ComputationalMathematicsPrinceton UniversityPrincetonNJ 08544USA Department of PhysicsPrinceton UniversityPrincetonNJ 08544USA Department of Mechanical and Aerospace Engineering and Andlinger Center for Energy and the EnvironmentPrinceton UniversityPrincetonNJ 08544USA 

出 版 物：《Communications in Computational Physics》 (计算物理通讯（英文）)

年 卷 期：2012年第12卷第6期

页      面：135-161页

核心收录：

学科分类：07[理学] 0704[理学-天文学] 0701[理学-数学] 0702[理学-物理学] 070101[理学-基础数学] 

基　　金：We would like to thank the National Defense Science and Engineering Graduate Fellowship program(L.H.)and the National Science Foundation(E.A.C.)for funding 

主　　题：Density functional theory truncated Newton method conjugate gradient method constrained optimization benchmarks 

摘      要：Orbital-free density functional theory(OFDFT)is a quantum mechanical method in which the energy of a material depends only on the electron density and ionic *** examine some popular algorithms for optimizing the electron density distribution in OFDFT,explaining their suitability,benchmarking their performance,and suggesting some *** start by describing the constrained optimization problem that encompasses electron density ***,we discuss the line search(including Wolfe conditions)and the nonlinear conjugate gradient and truncated Newton algorithms,as implemented in our open source OFDFT *** finally focus on preconditioners derived from OFDFT energy *** preconditioners are successful for simulation cells of all sizes without regions of low electron-density and for small simulation cells with such regions.